4-[8-amino-3-[(3R)-1-(pyrazine-2-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C29H24F3N9O2 — CID 71226108

IUPAC4-[8-amino-3-[(3R)-1-(pyrazine-2-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESNc1nccn2c([C@@H]3CCCN(C(=O)c4cnccn4)C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIInChI=1S/C29H24F3N9O2/c30-29(31,32)20-7-8-36-22(14-20)38-27(42)18-5-3-17(4-6-18)23-24-25(33)37-11-13-41(24)26(39-23)19-2-1-12-40(16-19)28(43)21-15-34-9-10-35-21/h3-11,13-15,19H,1-2,12,16H2,(H2,33,37)(H,36,38,42)/t19-/m1/s1
InChIKeyBYDBACHGYQNBRU-LJQANCHMSA-N
MW587.57 g/mol
LogP4.45
Rot. Bonds5

About 4-[8-amino-3-[(3R)-1-(pyrazine-2-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[8-amino-3-[(3R)-1-(pyrazine-2-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 71226108) has the molecular formula C29H24F3N9O2 and a molecular weight of 587.57 g/mol. Its IUPAC name is 4-[8-amino-3-[(3R)-1-(pyrazine-2-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[(3R)-1-(pyrazine-2-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID71226108
Molecular FormulaC29H24F3N9O2
Molecular Weight587.57 g/mol
Exact Mass587.20
IUPAC Name4-[8-amino-3-[(3R)-1-(pyrazine-2-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESNc1nccn2c([C@@H]3CCCN(C(=O)c4cnccn4)C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIInChI=1S/C29H24F3N9O2/c30-29(31,32)20-7-8-36-22(14-20)38-27(42)18-5-3-17(4-6-18)23-24-25(33)37-11-13-41(24)26(39-23)19-2-1-12-40(16-19)28(43)21-15-34-9-10-35-21/h3-11,13-15,19H,1-2,12,16H2,(H2,33,37)(H,36,38,42)/t19-/m1/s1
InChIKeyBYDBACHGYQNBRU-LJQANCHMSA-N
XLogP4.45
TPSA144.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.57
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(3R)-1-(pyrazine-2-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[8-amino-3-[(3R)-1-(pyrazine-2-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 71226108) is 4-[8-amino-3-[(3R)-1-(pyrazine-2-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[8-amino-3-[(3R)-1-(pyrazine-2-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[8-amino-3-[(3R)-1-(pyrazine-2-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is Nc1nccn2c([C@@H]3CCCN(C(=O)c4cnccn4)C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12.
What is the InChIKey of 4-[8-amino-3-[(3R)-1-(pyrazine-2-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is BYDBACHGYQNBRU-LJQANCHMSA-N. The full InChI is InChI=1S/C29H24F3N9O2/c30-29(31,32)20-7-8-36-22(14-20)38-27(42)18-5-3-17(4-6-18)23-24-25(33)37-11-13-41(24)26(39-23)19-2-1-12-40(16-19)28(43)21-15-34-9-10-35-21/h3-11,13-15,19H,1-2,12,16H2,(H2,33,37)(H,36,38,42)/t19-/m1/s1.
What are the key properties of 4-[8-amino-3-[(3R)-1-(pyrazine-2-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[8-amino-3-[(3R)-1-(pyrazine-2-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 587.57 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[(3R)-1-(pyrazine-2-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 71226108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).